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Step 1: reconcile ECCE's basis names against the Basis Set Exchange
281 orbital basis sets resolved as follows: 203 direct name match 4 matched via an alias spelling 21 curated mapping, NEEDS data confirmation 26 composed -- no composite exists in BSE, parts re-sourced instead 27 no BSE counterpart at all, keep current data plus 97 composition components (polarization, diffuse, rydberg, ecp, Charge, Exchange), which stay as they are: they are a consequence of ECCE's structure, which this work keeps, and BSE has no equivalent because it ships only complete sets. Classification is driven by the per-type alias files rather than guessed from the name, so a set is treated as a component because ECCE files it as one, not because its name happens to contain "Diffuse". Three distinctions worth keeping straight: CURATED entries are proposals about IDENTITY, not spelling -- "ADZP is jorge-adzp" asserts the two hold the same data, which only the step-5 numerical diff can settle. They are reported separately for that reason. Each was confirmed to exist in the BSE metadata before being written down; none was guessed. COMPOSED sets having no BSE name is expected, not a gap. ECCE builds 3-21G* from 3-21G plus a polarization component, while BSE ships complete sets and has no "3-21G*" at all. Keeping ECCE's structure means re-sourcing the parts, so what matters is whether each part resolves. ABSENT means absent. Huzinaga, McLean/Chandler, Chipman, Feller and Bauschlicher return nothing from BSE under any spelling tried; those sets keep their 2013 data whatever else happens. Binning/Curtiss and DZ (Dunning) were deliberately NOT mapped: BSE has "binning 641" and "dz (dunning-hay)", which are plausibly different basis sets rather than different names for the same one, and a wrong identity assertion is worse than an honest gap. Co-Authored-By: Claude Opus 5 (1M context) <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_01EFMUNbw2UpRPmgsqviAowb
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‎tools/basissets/bse_metadata.json‎

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‎tools/basissets/namemap.json‎

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{
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"absent": [
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"cc-pCV5Z0",
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"cc-pV(6+d)Z",
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"cc-pV5Z-NR",
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"cc-pVQZ-NR",
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"cc-pVTZ-NR",
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"cc-pwCV5Z Core Set",
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"cc-pwCV5Z-NR",
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"cc-pwCVQZ-NR",
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"cc-pwCVTZ-NR",
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"Bauschlicher ANO",
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"gamess-pvtz",
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"gamess-vtz",
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"Binning/Curtiss SV",
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"Binning/Curtiss VTZ",
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"Chipman DZP + Diffuse",
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"DZ (Dunning)",
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"Feller Misc. CVDZ",
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"Feller Misc. CVQZ",
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"Feller Misc. CVTZ",
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"GAMESS VTZ",
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"MIDI (Huzinaga)",
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"MINI (Huzinaga)",
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"MINI (Scaled)",
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"McLean/Chandler VTZ",
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"TZ (Dunning)",
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"3-21GSP",
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"4-22GSP"
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],
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"alias": {
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"LANL2DZdp ECP": "lanl2dzdp",
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"cc-pCVDZ(old)": "cc-pcvdz",
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"cc-pCVQZ(old)": "cc-pcvqz",
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"cc-pCVTZ(old)": "cc-pcvtz"
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},
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"component": [
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"Ahlrichs Coulomb Fitting",
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"DGauss A1 DFT Coulomb Fitting",
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"DGauss A2 DFT Coulomb Fitting",
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"DeMon Coulomb Fitting",
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"DGauss A1 DFT Exchange Fitting",
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"DGauss A2 DFT Exchange Fitting",
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"Dunning-Hay Diffuse",
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"Pople-style Diffuse",
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"SDB-aug-cc-pVQZ Diffuse",
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"SDB-aug-cc-pVTZ Diffuse",
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"aug-cc-pV(5+d)Z Diffuse",
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"aug-cc-pV(6+d)Z Diffuse",
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"aug-cc-pV(D+d)Z Diffuse",
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"aug-cc-pV(Q+d)Z Diffuse",
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"aug-cc-pV(T+d)Z Diffuse",
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"aug-cc-pV5Z Diffuse",
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"aug-cc-pV5Z-DK Diffuse",
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"aug-cc-pV5Z-NR Diffuse",
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"aug-cc-pV5Z-PP Diffuse",
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"aug-cc-pV6Z Diffuse",
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"aug-cc-pVDZ Diffuse",
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"aug-cc-pVDZ-PP Diffuse",
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"aug-cc-pVQZ Diffuse",
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"aug-cc-pVQZ-DK Diffuse",
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"aug-cc-pVQZ-NR Diffuse",
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"aug-cc-pVQZ-PP Diffuse",
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"aug-cc-pVTZ Diffuse",
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"aug-cc-pVTZ-DK Diffuse",
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"aug-cc-pVTZ-NR Diffuse",
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"aug-cc-pVTZ-PP Diffuse",
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"aug-pV7Z Diffuse",
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"d-aug-cc-pV5Z Diffuse",
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"d-aug-cc-pV6Z Diffuse",
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"d-aug-cc-pVDZ Diffuse",
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"d-aug-cc-pVQZ Diffuse",
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"d-aug-cc-pVTZ Diffuse",
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"CRENBL ECP",
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"CRENBS ECP",
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"HAY/WADT (N-1) ECP",
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"LANL08-ecp",
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"LANL2DZ ECP",
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"LANL2TZ+-ecp",
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"LANL2TZ-ecp",
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"LANL2TZF-ecp",
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"SBKJC ECP",
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"SDB RLC ECP",
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"Stuttgart RLC ECP",
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"Stuttgart RSC 1997 ECP",
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"Stuttgart RSC ECP",
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"Stuttgart-Koeln MCDHF RSC ECP",
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"def2-qzvp-ecp",
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"def2-qzvpd-ecp",
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"def2-qzvpp-ecp",
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"def2-qzvppd-ecp",
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"def2-svp(p)-ecp",
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"def2-svp-ecp",
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"def2-svpd-ecp",
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"def2-tzvp-ecp",
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"def2-tzvpd-ecp",
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"def2-tzvpp-ecp",
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"def2-tzvppd-ecp",
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"modified-lanl2dz-ecp",
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"3-21G* Polarization",
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"6-311G* Polarization",
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"6-311G** Polarization",
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"6-31G* Polarization",
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"6-31G** Polarization",
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"Ahlrichs Polarization",
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"Binning-Curtiss (1d) Polarization",
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"Binning-Curtiss (df) Polarization",
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"Blaudeau Polarization",
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"Core/val. Functions (cc-pCV5Z)",
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"Core/val. Functions (cc-pCV6Z(old))",
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"Core/val. Functions (cc-pCV6Z)",
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"Core/val. Functions (cc-pCVDZ(old))",
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"Core/val. Functions (cc-pCVDZ)",
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"Core/val. Functions (cc-pCVQZ(old))",
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"Core/val. Functions (cc-pCVQZ)",
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"Core/val. Functions (cc-pCVTZ(old))",
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"Core/val. Functions (cc-pCVTZ)",
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"DHMS Polarization",
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"Glendening Polarization",
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"HONDO7 Polarization",
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"Huzinaga Polarization",
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"LANL2DZdp ECP Polarization",
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"Pople (2d,2p) Polarization",
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"Pople (2df,2pd) Polarization",
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"Pople (3df,3pd) Polarization",
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"STO-3G* Polarization",
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"cc-pVDZ-fit2-1",
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"cc-pVTZ-fit2-1",
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"cc-pwCV5Z Tight",
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"cc-pwCVDZ Tight",
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"cc-pwCVQZ Tight",
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"cc-pwCVTZ Tight",
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"Dunning-Hay Double Rydberg",
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"Dunning-Hay Rydberg"
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],
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"composed": [
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"Hay-Wadt MB (n+1) ECP",
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"Hay-Wadt VDZ (n+1) ECP",
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"SDB-aug-cc-pVQZ",
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"SDB-aug-cc-pVTZ",
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"SDB-cc-pVQZ",
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"SDB-cc-pVTZ",
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"aug-cc-pV(6+d)Z",
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"aug-cc-pV5Z-NR",
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"aug-cc-pVQZ-NR",
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"aug-cc-pVTZ-NR",
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"aug-cc-pwCV5Z-NR",
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"aug-cc-pwCVQZ-NR",
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"aug-cc-pwCVTZ-NR",
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"cc-pCV6Z",
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"cc-pCV6Z(old)",
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"Binning/Curtiss SVP",
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"Binning/Curtiss VTZP",
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"DZ + Rydberg (Dunning)",
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"DZP (Dunning)",
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"DZP + Diffuse (Dunning)",
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"DZP + Rydberg (Dunning)",
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"GAMESS PVTZ",
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"SVP + Diffuse + Rydberg",
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"3-21++G",
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"3-21++G*",
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"3-21G*"
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],
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"curated": {
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"ADZP": "jorge-adzp",
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"AQZP": "jorge-aqzp",
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"ATZP": "jorge-atzp",
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"DZVP (DFT Orbital)": "dgauss-dzvp",
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"DZVP2 (DFT Orbital)": "dgauss-dzvp2",
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"J-DZP": "jorge-dzp",
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"J-DZP-DKH": "jorge-dzp-dkh",
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"J-QZP": "jorge-qzp",
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"J-QZP-DKH": "jorge-qzp-dkh",
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"J-TZP": "jorge-tzp",
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"J-TZP-DKH": "jorge-tzp-dkh",
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"LANL2TZF": "lanl2tz(f)",
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"Partridge Uncontr. 1": "partridge uncontracted 1",
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"Partridge Uncontr. 2": "partridge uncontracted 2",
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"Partridge Uncontr. 3": "partridge uncontracted 3",
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"Partridge Uncontr. 4": "partridge uncontracted 4",
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"SBKJC VDZ ECP": "sbkjc-vdz",
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"Stuttgart RSC ANO/ECP": "stuttgart rsc ano",
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"Stuttgart RSC Segmented/ECP": "stuttgart rsc segmented + ecp",
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"TZVP (DFT Orbital)": "dgauss-tzvp",
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"def2-svp(p)": "def2-sv(p)"
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},
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"direct": {
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"3-21G": "3-21g",
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"4-31G": "4-31g",
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"6-31++G": "6-31++g",
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"6-31++G*": "6-31++g_st_",
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"6-31++G**": "6-31++g_st__st_",
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"6-31+G*": "6-31+g_st_",
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"6-311++G(2d,2p)": "6-311++g(2d,2p)",
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"6-311++G(3df,3pd)": "6-311++g(3df,3pd)",
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"6-311++G**": "6-311++g_st__st_",
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"6-311+G*": "6-311+g_st_",
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"6-311G": "6-311g",
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"6-311G(2df,2pd)": "6-311g(2df,2pd)",
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"6-311G*": "6-311g_st_",
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"6-311G**": "6-311g(d,p)",
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"6-31G": "6-31g",
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"6-31G(3df,3pd)": "6-31g(3df,3pd)",
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"6-31G*": "6-31g_st_",
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"6-31G**": "6-31g(d,p)",
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"6-31G*-Blaudeau": "6-31g_st_-blaudeau",
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"6-31G-Blaudeau": "6-31g-blaudeau",
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"ANO-RCC": "ano-rcc",
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"Ahlrichs TZV": "ahlrichs tzv",
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"Ahlrichs VDZ": "ahlrichs vdz",
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"Ahlrichs VTZ": "ahlrichs vtz",
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"Ahlrichs pVDZ": "ahlrichs pvdz",
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"CRENBL ECP": "crenbl ecp",
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"CRENBS ECP": "crenbs ecp",
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"DZ + Double Rydberg (Dunning-Hay)": "dz + double rydberg (dunning-hay)",
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"IGLO-II": "iglo-ii",
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"IGLO-III": "iglo-iii",
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"LANL08": "lanl08",
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"LANL2DZ ECP": "lanl2dz ecp",
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"LANL2TZ": "lanl2tz",
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"LANL2TZ+": "lanl2tz+",
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"MIDI!": "midi!",
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"NASA Ames ANO": "nasa ames ano",
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"NASA Ames ANO2": "nasa ames ano2",
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"NASA Ames cc-pCV5Z": "nasa ames cc-pcv5z",
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"NASA Ames cc-pCVQZ": "nasa ames cc-pcvqz",
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"NASA Ames cc-pCVTZ": "nasa ames cc-pcvtz",
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"NASA Ames cc-pV5Z": "nasa ames cc-pv5z",
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"NASA Ames cc-pVQZ": "nasa ames cc-pvqz",
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"NASA Ames cc-pVTZ": "nasa ames cc-pvtz",
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"Roos Augmented Double Zeta ANO": "roos augmented double zeta ano",
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"Roos Augmented Triple Zeta ANO": "roos augmented triple zeta ano",
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"STO-2G": "sto-2g",
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"STO-3G": "sto-3g",
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"STO-3G*": "sto-3g_st_",
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"STO-6G": "sto-6g",
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"SV (Dunning-Hay)": "sv (dunning-hay)",
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"SV + Double Rydberg (Dunning-Hay)": "sv + double rydberg (dunning-hay)",
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"SV + Rydberg (Dunning-Hay)": "sv + rydberg (dunning-hay)",
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"SVP (Dunning-Hay)": "svp (dunning-hay)",
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"SVP + Diffuse (Dunning-Hay)": "svp + diffuse (dunning-hay)",
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"SVP + Rydberg (Dunning-Hay)": "svp + rydberg (dunning-hay)",
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"Sadlej pVTZ": "sadlej pvtz",
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"Stuttgart RLC ECP": "stuttgart rlc ecp",
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"Stuttgart RSC 1997 ECP": "stuttgart rsc 1997 ecp",
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"UGBS": "ugbs",
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"WTBS": "wtbs",
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"Wachters+f": "wachters+f",
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"aug-cc-pCV5Z": "aug-cc-pcv5z",
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"aug-cc-pCVDZ": "aug-cc-pcvdz",
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"aug-cc-pCVQZ": "aug-cc-pcvqz",
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"aug-cc-pCVTZ": "aug-cc-pcvtz",
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"aug-cc-pV(5+d)Z": "aug-cc-pv(5+d)z",
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"aug-cc-pV(D+d)Z": "aug-cc-pv(d+d)z",
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"aug-cc-pV(Q+d)Z": "aug-cc-pv(q+d)z",
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"aug-cc-pV(T+d)Z": "aug-cc-pv(t+d)z",
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"aug-cc-pV5Z": "aug-cc-pv5z",
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"aug-cc-pV5Z-DK": "aug-cc-pv5z-dk",
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"aug-cc-pV5Z-PP": "aug-cc-pv5z-pp",
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"aug-cc-pV6Z": "aug-cc-pv6z",
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"aug-cc-pVDZ": "aug-cc-pvdz",
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"aug-cc-pVDZ-PP": "aug-cc-pvdz-pp",
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"aug-cc-pVQZ": "aug-cc-pvqz",
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"aug-cc-pVQZ-DK": "aug-cc-pvqz-dk",
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"aug-cc-pVQZ-PP": "aug-cc-pvqz-pp",
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"aug-cc-pVTZ": "aug-cc-pvtz",
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"aug-cc-pVTZ-DK": "aug-cc-pvtz-dk",
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"aug-cc-pVTZ-PP": "aug-cc-pvtz-pp",
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"aug-cc-pwCV5Z": "aug-cc-pwcv5z",
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"aug-cc-pwCV5Z-DK": "aug-cc-pwcv5z-dk",
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"aug-cc-pwCVDZ": "aug-cc-pwcvdz",
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"aug-cc-pwCVQZ": "aug-cc-pwcvqz",
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"aug-cc-pwCVQZ-DK": "aug-cc-pwcvqz-dk",
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"aug-cc-pwCVTZ": "aug-cc-pwcvtz",
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"aug-cc-pwCVTZ-DK": "aug-cc-pwcvtz-dk",
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"aug-mcc-pV5Z": "aug-mcc-pv5z",
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"aug-mcc-pV6Z": "aug-mcc-pv6z",
278+
"aug-mcc-pV7Z": "aug-mcc-pv7z",
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"aug-mcc-pV8Z": "aug-mcc-pv8z",
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"aug-mcc-pVQZ": "aug-mcc-pvqz",
281+
"aug-mcc-pVTZ": "aug-mcc-pvtz",
282+
"aug-pV7Z": "aug-pv7z",
283+
"aug-pc-0": "aug-pc-0",
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"aug-pc-1": "aug-pc-1",
285+
"aug-pc-2": "aug-pc-2",
286+
"aug-pc-3": "aug-pc-3",
287+
"aug-pc-4": "aug-pc-4",
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"aug-pcSseg-0": "aug-pcsseg-0",
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"aug-pcSseg-1": "aug-pcsseg-1",
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"aug-pcSseg-2": "aug-pcsseg-2",
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"aug-pcSseg-3": "aug-pcsseg-3",
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"aug-pcSseg-4": "aug-pcsseg-4",
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"aug-pcseg-0": "aug-pcseg-0",
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"aug-pcseg-1": "aug-pcseg-1",
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"aug-pcseg-2": "aug-pcseg-2",
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"aug-pcseg-3": "aug-pcseg-3",
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"aug-pcseg-4": "aug-pcseg-4",
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"cc-pCV5Z": "cc-pcv5z",
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"cc-pCVDZ": "cc-pcvdz",
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"cc-pCVQZ": "cc-pcvqz",
301+
"cc-pCVTZ": "cc-pcvtz",
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"cc-pV(5+d)Z": "cc-pv(5+d)z",
303+
"cc-pV(D+d)Z": "cc-pv(d+d)z",
304+
"cc-pV(Q+d)Z": "cc-pv(q+d)z",
305+
"cc-pV(T+d)Z": "cc-pv(t+d)z",
306+
"cc-pV5Z": "cc-pv5z",
307+
"cc-pV5Z(fi/sf/fw)": "cc-pv5z(fi_sl_sf_sl_fw)",
308+
"cc-pV5Z(fi/sf/lc)": "cc-pv5z(fi_sl_sf_sl_lc)",
309+
"cc-pV5Z(fi/sf/sc)": "cc-pv5z(fi_sl_sf_sl_sc)",
310+
"cc-pV5Z(pt/sf/fw)": "cc-pv5z(pt_sl_sf_sl_fw)",
311+
"cc-pV5Z(pt/sf/lc)": "cc-pv5z(pt_sl_sf_sl_lc)",
312+
"cc-pV5Z(pt/sf/sc)": "cc-pv5z(pt_sl_sf_sl_sc)",
313+
"cc-pV5Z-DK": "cc-pv5z-dk",
314+
"cc-pV5Z-PP": "cc-pv5z-pp",
315+
"cc-pV6Z": "cc-pv6z",
316+
"cc-pV8Z": "cc-pv8z",
317+
"cc-pV9Z": "cc-pv9z",
318+
"cc-pVDZ": "cc-pvdz",
319+
"cc-pVDZ(fi/sf/fw)": "cc-pvdz(fi_sl_sf_sl_fw)",
320+
"cc-pVDZ(fi/sf/lc)": "cc-pvdz(fi_sl_sf_sl_lc)",
321+
"cc-pVDZ(fi/sf/sc)": "cc-pvdz(fi_sl_sf_sl_sc)",
322+
"cc-pVDZ(pt/sf/fw)": "cc-pvdz(pt_sl_sf_sl_fw)",
323+
"cc-pVDZ(pt/sf/lc)": "cc-pvdz(pt_sl_sf_sl_lc)",
324+
"cc-pVDZ(pt/sf/sc)": "cc-pvdz(pt_sl_sf_sl_sc)",
325+
"cc-pVDZ(seg-opt)": "cc-pvdz(seg-opt)",
326+
"cc-pVDZ-DK": "cc-pvdz-dk",
327+
"cc-pVDZ-PP": "cc-pvdz-pp",
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"cc-pVQZ": "cc-pvqz",
329+
"cc-pVQZ(fi/sf/fw)": "cc-pvqz(fi_sl_sf_sl_fw)",
330+
"cc-pVQZ(fi/sf/lc)": "cc-pvqz(fi_sl_sf_sl_lc)",
331+
"cc-pVQZ(fi/sf/sc)": "cc-pvqz(fi_sl_sf_sl_sc)",
332+
"cc-pVQZ(pt/sf/fw)": "cc-pvqz(pt_sl_sf_sl_fw)",
333+
"cc-pVQZ(pt/sf/lc)": "cc-pvqz(pt_sl_sf_sl_lc)",
334+
"cc-pVQZ(pt/sf/sc)": "cc-pvqz(pt_sl_sf_sl_sc)",
335+
"cc-pVQZ(seg-opt)": "cc-pvqz(seg-opt)",
336+
"cc-pVQZ-DK": "cc-pvqz-dk",
337+
"cc-pVQZ-PP": "cc-pvqz-pp",
338+
"cc-pVTZ": "cc-pvtz",
339+
"cc-pVTZ(fi/sf/fw)": "cc-pvtz(fi_sl_sf_sl_fw)",
340+
"cc-pVTZ(fi/sf/lc)": "cc-pvtz(fi_sl_sf_sl_lc)",
341+
"cc-pVTZ(fi/sf/sc)": "cc-pvtz(fi_sl_sf_sl_sc)",
342+
"cc-pVTZ(pt/sf/fw)": "cc-pvtz(pt_sl_sf_sl_fw)",
343+
"cc-pVTZ(pt/sf/lc)": "cc-pvtz(pt_sl_sf_sl_lc)",
344+
"cc-pVTZ(pt/sf/sc)": "cc-pvtz(pt_sl_sf_sl_sc)",
345+
"cc-pVTZ(seg-opt)": "cc-pvtz(seg-opt)",
346+
"cc-pVTZ-DK": "cc-pvtz-dk",
347+
"cc-pVTZ-PP": "cc-pvtz-pp",
348+
"cc-pwCV5Z": "cc-pwcv5z",
349+
"cc-pwCV5Z-DK": "cc-pwcv5z-dk",
350+
"cc-pwCV5Z-PP": "cc-pwcv5z-pp",
351+
"cc-pwCVDZ": "cc-pwcvdz",
352+
"cc-pwCVDZ-PP": "cc-pwcvdz-pp",
353+
"cc-pwCVQZ": "cc-pwcvqz",
354+
"cc-pwCVQZ-DK": "cc-pwcvqz-dk",
355+
"cc-pwCVQZ-PP": "cc-pwcvqz-pp",
356+
"cc-pwCVTZ": "cc-pwcvtz",
357+
"cc-pwCVTZ-DK": "cc-pwcvtz-dk",
358+
"cc-pwCVTZ-PP": "cc-pwcvtz-pp",
359+
"d-aug-cc-pV5Z": "d-aug-cc-pv5z",
360+
"d-aug-cc-pV6Z": "d-aug-cc-pv6z",
361+
"d-aug-cc-pVDZ": "d-aug-cc-pvdz",
362+
"d-aug-cc-pVQZ": "d-aug-cc-pvqz",
363+
"d-aug-cc-pVTZ": "d-aug-cc-pvtz",
364+
"def2-qzvp": "def2-qzvp",
365+
"def2-qzvpd": "def2-qzvpd",
366+
"def2-qzvpp": "def2-qzvpp",
367+
"def2-qzvppd": "def2-qzvppd",
368+
"def2-svp": "def2-svp",
369+
"def2-svpd": "def2-svpd",
370+
"def2-tzvp": "def2-tzvp",
371+
"def2-tzvpd": "def2-tzvpd",
372+
"def2-tzvpp": "def2-tzvpp",
373+
"def2-tzvppd": "def2-tzvppd",
374+
"modified-lanl2dz": "modified-lanl2dz",
375+
"pV6Z": "pv6z",
376+
"pV7Z": "pv7z",
377+
"pc-1": "pc-1",
378+
"pc-2": "pc-2",
379+
"pc-3": "pc-3",
380+
"pc-4": "pc-4",
381+
"pcSseg-0": "pcsseg-0",
382+
"pcSseg-1": "pcsseg-1",
383+
"pcSseg-2": "pcsseg-2",
384+
"pcSseg-3": "pcsseg-3",
385+
"pcSseg-4": "pcsseg-4",
386+
"pcseg-0": "pcseg-0",
387+
"pcseg-1": "pcseg-1",
388+
"pcseg-2": "pcseg-2",
389+
"pcseg-3": "pcseg-3",
390+
"pcseg-4": "pcseg-4"
391+
}
392+
}

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